3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C11H10ClF3N4O2S2 — CID 37137078

IUPAC3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F
InChIInChI=1S/C11H10ClF3N4O2S2/c12-7-1-3-8(4-2-7)23(20,21)6-5-22-10-18-17-9(19(10)16)11(13,14)15/h1-4H,5-6,16H2
InChIKeyDHLSDHRVKITPIY-UHFFFAOYSA-N
MW386.81 g/mol
LogP2.23
Rot. Bonds5

About 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 37137078) has the molecular formula C11H10ClF3N4O2S2 and a molecular weight of 386.81 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID37137078
Molecular FormulaC11H10ClF3N4O2S2
Molecular Weight386.81 g/mol
Exact Mass385.99
IUPAC Name3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F
InChIInChI=1S/C11H10ClF3N4O2S2/c12-7-1-3-8(4-2-7)23(20,21)6-5-22-10-18-17-9(19(10)16)11(13,14)15/h1-4H,5-6,16H2
InChIKeyDHLSDHRVKITPIY-UHFFFAOYSA-N
XLogP2.23
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 37137078) is 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Nn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F.
What is the InChIKey of 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is DHLSDHRVKITPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N4O2S2/c12-7-1-3-8(4-2-7)23(20,21)6-5-22-10-18-17-9(19(10)16)11(13,14)15/h1-4H,5-6,16H2.
What are the key properties of 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 386.81 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 37137078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).